benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

C28H28N4O6S — CID 136987508

IUPACbenzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1ncc(C)c(-c2nn([C@H]3CCOC3)c3c2c(=O)[nH]c2ccccc23)c1C.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C22H22N4O3.C6H6O3S/c1-12-10-23-22(28-3)13(2)17(12)19-18-20(26(25-19)14-8-9-29-11-14)15-6-4-5-7-16(15)24-21(18)27;7-10(8,9)6-4-2-1-3-5-6/h4-7,10,14H,8-9,11H2,1-3H3,(H,24,27);1-5H,(H,7,8,9)/t14-;/m0./s1
InChIKeyRAAVXQLOXUHQNQ-UQKRIMTDSA-N
MW548.62 g/mol
LogP4.46
Rot. Bonds4

About benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one

benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136987508) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Namebenzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136987508
Molecular FormulaC28H28N4O6S
Molecular Weight548.62 g/mol
Exact Mass548.17
IUPAC Namebenzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCOc1ncc(C)c(-c2nn([C@H]3CCOC3)c3c2c(=O)[nH]c2ccccc23)c1C.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C22H22N4O3.C6H6O3S/c1-12-10-23-22(28-3)13(2)17(12)19-18-20(26(25-19)14-8-9-29-11-14)15-6-4-5-7-16(15)24-21(18)27;7-10(8,9)6-4-2-1-3-5-6/h4-7,10,14H,8-9,11H2,1-3H3,(H,24,27);1-5H,(H,7,8,9)/t14-;/m0./s1
InChIKeyRAAVXQLOXUHQNQ-UQKRIMTDSA-N
XLogP4.46
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136987508) is benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is COc1ncc(C)c(-c2nn([C@H]3CCOC3)c3c2c(=O)[nH]c2ccccc23)c1C.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is RAAVXQLOXUHQNQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H22N4O3.C6H6O3S/c1-12-10-23-22(28-3)13(2)17(12)19-18-20(26(25-19)14-8-9-29-11-14)15-6-4-5-7-16(15)24-21(18)27;7-10(8,9)6-4-2-1-3-5-6/h4-7,10,14H,8-9,11H2,1-3H3,(H,24,27);1-5H,(H,7,8,9)/t14-;/m0./s1.
What are the key properties of benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one?
benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 548.62 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;3-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136987508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).